ISDA: 9SUE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQQ

IUPAC Name: 6-[3-(hydroxymethyl)pyrrol-1-yl]pyridine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)nc1

InChI: InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

InChI Key: AWOGYKQLZGNICG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 N2 O3

Molecular weight: 218.209

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-[3-(hydroxymethyl)pyrrol-1-yl]pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H10N2O3/c14-7-8-4-5-13(6-8)10-3-1-2-9(12-10)11(15)16/h1-6,14H,7H2,(H,15,16)
InChIKey	InChI	1.06	VYZQMNPXLXTMCG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccn(c1)c2cccc(n2)C(O)=O
SMILES	CACTVS	3.385	OCc1ccn(c1)c2cccc(n2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc(c1)n2ccc(c2)CO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc(c1)n2ccc(c2)CO)C(=O)O